Published April 29, 2026
| Version v1.0
Dataset
Open
FEKBAA
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEKBAA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/adsc.201200402 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.985 |
| E(S2) SA-CASSCF / eV | 6.954 |
| E(T1) SA-CASSCF / eV | 3.255 |
| E(T2) SA-CASSCF / eV | 3.865 |
| f(S1) SA-CASSCF | 0.752806407 |
| f(S2) SA-CASSCF | 0.002298126 |
| E(S1) SC-NEVPT2 / eV | 3.415 |
| E(S2) SC-NEVPT2 / eV | 6.641 |
| E(T1) SC-NEVPT2 / eV | 3.065 |
| E(T2) SC-NEVPT2 / eV | 4.133 |
| f(S1) SC-NEVPT2 | 0.515670453 |
| f(S2) SC-NEVPT2 | 0.002194753 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEKBAA |
| SMILES | CCOC(=O)C1=C(C)NC(=CC(=O)c2ccccc2)N(C1c1ccccc1)C(=O)C1=CC=CO1 |
| InChI | InChI=1S/C27H24N2O5/c1-3-33-27(32)24-18(2)28-23(17-21(30)19-11-6-4-7-12-19)29(26(31)22-15-10-16-34-22)25(24)20-13-8-5-9-14-20/h4-17,25,28H,3H2,1-2H3 |
| Molecular Formula | C27 H24 N2 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEKBAA&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |